• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: BG1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.85

List of identified carbohydrate fragments:

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [6, 7, 9]
  Fragment all atoms: [6, 34, 35, 19, 7, 36, 11, 9, 15, 14, 41]
  

• C₆H₆N₂O₂
  Fragment probability: 0.36
  Fragment mass: 98.103
  Fragment main chain atoms: [6, 19, 10]
  Fragment all atoms: [6, 34, 35, 7, 36, 9, 11, 19, 10, 8, 37, 5, 32, 33, 13, 16]
  

• C₈H₁₁N₃O₂
  Fragment probability: 0.39
  Fragment mass: 251.28279999999998
  Fragment main chain atoms: [6, 19, 10, 8, 13, 20, 12, 2]
  Fragment all atoms: [6, 34, 35, 7, 36, 9, 11, 19, 10, 16, 8, 37, 5, 32, 33, 4, 30, 31, 13, 20, 12, 2, 24, 25, 26]
  

• C₈H₁₁N₂O₂
  Fragment probability: 0.42
  Fragment mass: 143.16329999999996
  Fragment main chain atoms: [6, 19, 10, 8, 13, 3]
  Fragment all atoms: [6, 34, 35, 7, 36, 9, 11, 19, 10, 16, 8, 37, 5, 32, 33, 4, 30, 31, 13, 3, 27, 28, 29]
  

• C₆H₇N₂O₄
  Fragment probability: 0.54
  Fragment mass: 143.1204
  Fragment main chain atoms: [9, 7, 6, 19, 10]
  Fragment all atoms: [9, 15, 14, 41, 7, 36, 11, 6, 34, 35, 19, 10, 8, 37, 5, 32, 33, 13, 16]
  

• C₈H₁₂N₃O₄
  Fragment probability: 0.53
  Fragment mass: 296.3002
  Fragment main chain atoms: [9, 7, 6, 19, 10, 8, 13, 20, 12, 2]
  Fragment all atoms: [9, 15, 14, 41, 7, 36, 11, 6, 34, 35, 19, 10, 16, 8, 37, 5, 32, 33, 4, 30, 31, 13, 20, 12, 2, 24, 25, 26]
  

• C₈H₁₂N₂O₄
  Fragment probability: 0.56
  Fragment mass: 188.18069999999997
  Fragment main chain atoms: [9, 7, 6, 19, 10, 8, 13, 3]
  Fragment all atoms: [9, 15, 14, 41, 7, 36, 11, 6, 34, 35, 19, 10, 16, 8, 37, 5, 32, 33, 4, 30, 31, 13, 3, 27, 28, 29]
  

• C₅H₈N₂O₂
  Fragment probability: 0.50
  Fragment mass: 208.2152
  Fragment main chain atoms: [10, 8, 13, 20, 12, 2]
  Fragment all atoms: [10, 19, 16, 8, 37, 5, 32, 33, 4, 30, 31, 13, 20, 12, 2, 24, 25, 26]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 100.09570000000001
  Fragment main chain atoms: [10, 8, 13, 3]
  Fragment all atoms: [10, 19, 16, 8, 37, 5, 32, 33, 4, 30, 31, 13, 3, 27, 28, 29]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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